CID 64903

Piperazine, 1-((3,5-dimethoxy-4-hydroxy)dihydrocinnamoyl)-4-pyrrolidinocarbonylmethyl-, oxalate

Structural Information

Molecular Formula
C21H31N3O5
SMILES
COC1=CC(=CC(=C1O)OC)CCC(=O)N2CCN(CC2)CC(=O)N3CCCC3
InChI
InChI=1S/C21H31N3O5/c1-28-17-13-16(14-18(29-2)21(17)27)5-6-19(25)24-11-9-22(10-12-24)15-20(26)23-7-3-4-8-23/h13-14,27H,3-12,15H2,1-2H3
InChIKey
QGDVOKPBTUOMBR-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.22638 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.23366 198.6
[M+Na]+ 428.21560 200.6
[M-H]- 404.21910 201.6
[M+NH4]+ 423.26020 205.5
[M+K]+ 444.18954 197.5
[M+H-H2O]+ 388.22364 187.9
[M+HCOO]- 450.22458 209.2
[M+CH3COO]- 464.24023 220.3
[M+Na-2H]- 426.20105 192.6
[M]+ 405.22583 196.7
[M]- 405.22693 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.